About 3-(2-chlorophenyl)sulfanyl-6-[6-[N-methyl-3-(trifluoromethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione
3-(2-chlorophenyl)sulfanyl-6-[6-[N-methyl-3-(trifluoromethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (PubChem CID 118384544) has the molecular formula C28H21ClF3N3O2S2
and a molecular weight of 588.08 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfanyl-6-[6-[N-methyl-3-(trifluoromethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.
Molecular Properties
| Compound Name | 3-(2-chlorophenyl)sulfanyl-6-[6-[N-methyl-3-(trifluoromethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione |
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| PubChem CID | 118384544 |
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| Molecular Formula | C28H21ClF3N3O2S2 |
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| Molecular Weight | 588.08 g/mol |
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| Exact Mass | 587.07 |
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| IUPAC Name | 3-(2-chlorophenyl)sulfanyl-6-[6-[N-methyl-3-(trifluoromethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione |
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| SMILES | CN(c1cccc(C(F)(F)F)c1)c1cccc(C2(c3ccsc3)CC(=O)C(Sc3ccccc3Cl)C(=O)N2)n1 |
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| InChI | InChI=1S/C28H21ClF3N3O2S2/c1-35(19-7-4-6-17(14-19)28(30,31)32)24-11-5-10-23(33-24)27(18-12-13-38-16-18)15-21(36)25(26(37)34-27)39-22-9-3-2-8-20(22)29/h2-14,16,25H,15H2,1H3,(H,34,37) |
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| InChIKey | AZQNMPUNGHZGBU-UHFFFAOYSA-N |
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| XLogP | 7.08 |
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| TPSA | 62.30 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 588.08 |
| LogP ≤ 5 | 7.08 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(2-chlorophenyl)sulfanyl-6-[6-[N-methyl-3-(trifluoromethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The IUPAC name of 3-(2-chlorophenyl)sulfanyl-6-[6-[N-methyl-3-(trifluoromethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione (CID 118384544) is 3-(2-chlorophenyl)sulfanyl-6-[6-[N-methyl-3-(trifluoromethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione.
What is the SMILES notation for 3-(2-chlorophenyl)sulfanyl-6-[6-[N-methyl-3-(trifluoromethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The canonical SMILES for 3-(2-chlorophenyl)sulfanyl-6-[6-[N-methyl-3-(trifluoromethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is CN(c1cccc(C(F)(F)F)c1)c1cccc(C2(c3ccsc3)CC(=O)C(Sc3ccccc3Cl)C(=O)N2)n1.
What is the InChIKey of 3-(2-chlorophenyl)sulfanyl-6-[6-[N-methyl-3-(trifluoromethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
The InChIKey is AZQNMPUNGHZGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF3N3O2S2/c1-35(19-7-4-6-17(14-19)28(30,31)32)24-11-5-10-23(33-24)27(18-12-13-38-16-18)15-21(36)25(26(37)34-27)39-22-9-3-2-8-20(22)29/h2-14,16,25H,15H2,1H3,(H,34,37).
What are the key properties of 3-(2-chlorophenyl)sulfanyl-6-[6-[N-methyl-3-(trifluoromethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione?
3-(2-chlorophenyl)sulfanyl-6-[6-[N-methyl-3-(trifluoromethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione has a molecular weight of 588.08 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)sulfanyl-6-[6-[N-methyl-3-(trifluoromethyl)anilino]-2-pyridinyl]-6-thiophen-3-ylpiperidine-2,4-dione is sourced from PubChem (CID 118384544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).